2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine

C20H21N5 — CID 140595848

IUPAC2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine
SMILESc1cc(-c2ncnc(C34CCC(CC3)CC4)n2)cc(-n2cccn2)c1
InChIInChI=1S/C20H21N5/c1-3-16(13-17(4-1)25-12-2-11-23-25)18-21-14-22-19(24-18)20-8-5-15(6-9-20)7-10-20/h1-4,11-15H,5-10H2
InChIKeyALDHIYROECTKCS-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.95
Rot. Bonds3

About 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine

2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine (PubChem CID 140595848) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine
PubChem CID140595848
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine
SMILESc1cc(-c2ncnc(C34CCC(CC3)CC4)n2)cc(-n2cccn2)c1
InChIInChI=1S/C20H21N5/c1-3-16(13-17(4-1)25-12-2-11-23-25)18-21-14-22-19(24-18)20-8-5-15(6-9-20)7-10-20/h1-4,11-15H,5-10H2
InChIKeyALDHIYROECTKCS-UHFFFAOYSA-N
XLogP3.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3,5-bis(3-pyrazol-1-ylphenyl)phenyl]phenyl]pyrazole
CID 138572768
2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
CID 140595761
[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 89464458
5-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane
CID 67493631
[4-[[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]methyl]cyclohexyl]methanol
CID 154816686
1-methyl-3-[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]pyrrolidin-2-one
CID 146040356
3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide
CID 89471576
(1R,2R,4S,5S)-4-[3-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
CID 167854656
N-[(3-pyrazol-1-ylphenyl)methyl]cyclohexanamine
CID 62488878
7-(3-pyrazol-1-ylphenyl)bicyclo[4.1.0]heptan-7-ol
CID 79331682
4-cyclopropyl-6-(4-pyrazol-1-ylphenyl)pyrimidine
CID 119062173
(4,4-difluoropiperidin-1-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 139027277

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine (CID 140595848) is 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine is c1cc(-c2ncnc(C34CCC(CC3)CC4)n2)cc(-n2cccn2)c1.
What is the InChIKey of 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine?
The InChIKey is ALDHIYROECTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-3-16(13-17(4-1)25-12-2-11-23-25)18-21-14-22-19(24-18)20-8-5-15(6-9-20)7-10-20/h1-4,11-15H,5-10H2.
What are the key properties of 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine?
2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine has a molecular weight of 331.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 140595848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).